1-[(3S,5R,7R,8S,9S,10S,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C21H34O4 — CID 154734439

IUPAC1-[(3S,5R,7R,8S,9S,10S,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@H]3[C@H]([C@H](O)C[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O
InChIInChI=1S/C21H34O4/c1-11(22)14-4-5-15-18-16(24)9-12-8-13(23)6-7-20(12,2)19(18)17(25)10-21(14,15)3/h12-19,23-25H,4-10H2,1-3H3/t12-,13+,14-,15+,16-,17-,18-,19+,20+,21-/m1/s1
InChIKeyZKPHDPLZOIPZPS-FROIOXCKSA-N
MW350.50 g/mol
LogP2.54
Rot. Bonds1

About 1-[(3S,5R,7R,8S,9S,10S,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

1-[(3S,5R,7R,8S,9S,10S,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 154734439) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 1-[(3S,5R,7R,8S,9S,10S,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,5R,7R,8S,9S,10S,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID154734439
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name1-[(3S,5R,7R,8S,9S,10S,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@H]3[C@H]([C@H](O)C[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O
InChIInChI=1S/C21H34O4/c1-11(22)14-4-5-15-18-16(24)9-12-8-13(23)6-7-20(12,2)19(18)17(25)10-21(14,15)3/h12-19,23-25H,4-10H2,1-3H3/t12-,13+,14-,15+,16-,17-,18-,19+,20+,21-/m1/s1
InChIKeyZKPHDPLZOIPZPS-FROIOXCKSA-N
XLogP2.54
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,5R,7R,8S,9S,10S,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

1-[(3R,5R,7R,10S,13S)-3-hydroxy-7-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 90121424
1-[(3S,5S,7R,8R,9S,10S,13S,14S,17S)-3-hydroxy-7,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 11438988
1-[(3S,3aS,5bS,8R,9aR)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethanone
CID 15940314
1-(14-amino-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 123614472
1-[(3R,8S,10S,11R,13S,17S)-11-(dimethylamino)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;ethane
CID 167482394
1-[(3S,5S,8R,9R,10R,11R,13R,14R,17R)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 133126714
methyl (3R,5S,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70583998
1-[(1S,2S,5S,6S,9S,10R,11S,13S)-11-hydroxy-1,5-dimethyl-16,19-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-6-yl]ethanone
CID 140602043
(8S,9S,10S,11S,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;bis((8S,9S,10S,11S,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol)
CID 157370222
1-[(3R,5R,8R,9R,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 40768279
1-[(3R,5S,8S,9R,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 163335521
1-[(3S,5S,8S,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 7002334

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R,7R,8S,9S,10S,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(3S,5R,7R,8S,9S,10S,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 154734439) is 1-[(3S,5R,7R,8S,9S,10S,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(3S,5R,7R,8S,9S,10S,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(3S,5R,7R,8S,9S,10S,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@H]1CC[C@H]2[C@H]3[C@H]([C@H](O)C[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O.
What is the InChIKey of 1-[(3S,5R,7R,8S,9S,10S,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is ZKPHDPLZOIPZPS-FROIOXCKSA-N. The full InChI is InChI=1S/C21H34O4/c1-11(22)14-4-5-15-18-16(24)9-12-8-13(23)6-7-20(12,2)19(18)17(25)10-21(14,15)3/h12-19,23-25H,4-10H2,1-3H3/t12-,13+,14-,15+,16-,17-,18-,19+,20+,21-/m1/s1.
What are the key properties of 1-[(3S,5R,7R,8S,9S,10S,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
1-[(3S,5R,7R,8S,9S,10S,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 350.50 g/mol, XLogP of 2.54, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R,7R,8S,9S,10S,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 154734439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).